4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

C18H21Cl2FN2O4 — CID 10342002

IUPAC4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCCOCCO)c2Cl)ccc1O
InChIInChI=1S/C18H21Cl2FN2O4/c1-10(2)12-9-11(3-4-13(12)25)27-16-14(19)17(21)23-18(15(16)20)22-5-7-26-8-6-24/h3-4,9-10,24-25H,5-8H2,1-2H3,(H,22,23)
InChIKeyFFEDGXFMJCMKKW-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.57
Rot. Bonds9

About 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (PubChem CID 10342002) has the molecular formula C18H21Cl2FN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
PubChem CID10342002
Molecular FormulaC18H21Cl2FN2O4
Molecular Weight419.28 g/mol
Exact Mass418.09
IUPAC Name4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCCOCCO)c2Cl)ccc1O
InChIInChI=1S/C18H21Cl2FN2O4/c1-10(2)12-9-11(3-4-13(12)25)27-16-14(19)17(21)23-18(15(16)20)22-5-7-26-8-6-24/h3-4,9-10,24-25H,5-8H2,1-2H3,(H,22,23)
InChIKeyFFEDGXFMJCMKKW-UHFFFAOYSA-N
XLogP4.57
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (CID 10342002) is 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is CC(C)c1cc(Oc2c(Cl)c(F)nc(NCCOCCO)c2Cl)ccc1O.
What is the InChIKey of 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The InChIKey is FFEDGXFMJCMKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2FN2O4/c1-10(2)12-9-11(3-4-13(12)25)27-16-14(19)17(21)23-18(15(16)20)22-5-7-26-8-6-24/h3-4,9-10,24-25H,5-8H2,1-2H3,(H,22,23).
What are the key properties of 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol has a molecular weight of 419.28 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dichloro-2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is sourced from PubChem (CID 10342002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).